7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one

C22H22F3NO4 — CID 118377538

IUPAC7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESO=C1c2c(cccc2O[C@H]2CCCC[C@@H]2O)CN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H22F3NO4/c23-22(24,25)30-16-10-8-14(9-11-16)12-26-13-15-4-3-7-19(20(15)21(26)28)29-18-6-2-1-5-17(18)27/h3-4,7-11,17-18,27H,1-2,5-6,12-13H2/t17-,18-/m0/s1
InChIKeyDTKSIKRIYFWGJG-ROUUACIJSA-N
MW421.42 g/mol
LogP4.42
Rot. Bonds5

About 7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one

7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 118377538) has the molecular formula C22H22F3NO4 and a molecular weight of 421.42 g/mol. Its IUPAC name is 7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
PubChem CID118377538
Molecular FormulaC22H22F3NO4
Molecular Weight421.42 g/mol
Exact Mass421.15
IUPAC Name7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESO=C1c2c(cccc2O[C@H]2CCCC[C@@H]2O)CN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H22F3NO4/c23-22(24,25)30-16-10-8-14(9-11-16)12-26-13-15-4-3-7-19(20(15)21(26)28)29-18-6-2-1-5-17(18)27/h3-4,7-11,17-18,27H,1-2,5-6,12-13H2/t17-,18-/m0/s1
InChIKeyDTKSIKRIYFWGJG-ROUUACIJSA-N
XLogP4.42
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one with MolForge

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Related Compounds

4-[[4-[(1S,2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide
CID 90167158
2-[(6-chloro-3-pyridinyl)methyl]-7-[(2S)-2-hydroxycyclohexyl]oxy-3H-isoindol-1-one
CID 131992735
7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[(4-pyridazin-4-ylphenyl)methyl]-3H-isoindol-1-one
CID 90167308
7-(2-hydroxycyclohexyl)oxy-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3H-isoindol-1-one
CID 118377456
2-[(6-cyclopropyl-3-pyridinyl)methyl]-7-(2-hydroxycyclohexyl)oxy-3H-isoindol-1-one
CID 118377243
7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one
CID 90167271
7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 70327949
5-chloro-7-iodo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 67252143
5-bromo-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11560384
7-hydroxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 143187796
2-[(4-bromophenyl)methyl]-7-[tert-butyl(dimethyl)silyl]oxy-3H-isoindol-1-one
CID 90167047
7-iodo-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 67252653

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (CID 118377538) is 7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is O=C1c2c(cccc2O[C@H]2CCCC[C@@H]2O)CN1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is DTKSIKRIYFWGJG-ROUUACIJSA-N. The full InChI is InChI=1S/C22H22F3NO4/c23-22(24,25)30-16-10-8-14(9-11-16)12-26-13-15-4-3-7-19(20(15)21(26)28)29-18-6-2-1-5-17(18)27/h3-4,7-11,17-18,27H,1-2,5-6,12-13H2/t17-,18-/m0/s1.
What are the key properties of 7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 421.42 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 118377538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).